4175813

Bottom-up approach for Building Dissipative Particle Dynamics (DPD) models | Poster Board #856

Date
March 25, 2025

Coarse-grained models are commonly used to reduce the computational cost required to simulate large systems. One such choice is Dissipative Particle Dynamics (DPD). It is a soft particle model that has been used frequently because it has few parameters and is easy to
implement numerically but it can be limited by a lack of direct physical interpretation of the parameters. In this work, we introduce a framework to convert the MARTINI 2.2 force field into a DPD force field, providing a stronger physical basis for the ensuing DPD models. We
illustrate the correct method for conversion of the units of length and charge from the real units of an all-atom representation to those of the coarse-grained representation. Doing so allows for accurate represention of pressure and charge in DPD systems. We also describe
how the mean field equation and Flory-Huggins theory can be used to transform parameters from the MARTINI 2.2 force field into a corresponding DPD force field, achieving a moderate increase in simulation performance by 3 to 7 times. Finally, we demonstrate how further
coarse-graining of water particles in the model can reduce simulation costs even further.

Presenter

Co-Author

Speaker Image for Rigoberto Hernandez
Gompf Family Professor, Johns Hopkins University

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